4-[1,3-dioxo-2-[[(2S)-oxolan-2-yl]methyl]isoindol-5-yl]sulfonylbenzoic acid

C20H17NO7S — CID 1202024

IUPAC4-[1,3-dioxo-2-[[(2S)-oxolan-2-yl]methyl]isoindol-5-yl]sulfonylbenzoic acid
SMILESO=C(O)c1ccc(S(=O)(=O)c2ccc3c(c2)C(=O)N(C[C@@H]2CCCO2)C3=O)cc1
InChIInChI=1S/C20H17NO7S/c22-18-16-8-7-15(29(26,27)14-5-3-12(4-6-14)20(24)25)10-17(16)19(23)21(18)11-13-2-1-9-28-13/h3-8,10,13H,1-2,9,11H2,(H,24,25)/t13-/m0/s1
InChIKeyFXSPDOUCUXSMCG-ZDUSSCGKSA-N
MW415.42 g/mol
LogP1.99
Rot. Bonds5

About 4-[1,3-dioxo-2-[[(2S)-oxolan-2-yl]methyl]isoindol-5-yl]sulfonylbenzoic acid

4-[1,3-dioxo-2-[[(2S)-oxolan-2-yl]methyl]isoindol-5-yl]sulfonylbenzoic acid (PubChem CID 1202024) has the molecular formula C20H17NO7S and a molecular weight of 415.42 g/mol. Its IUPAC name is 4-[1,3-dioxo-2-[[(2S)-oxolan-2-yl]methyl]isoindol-5-yl]sulfonylbenzoic acid.

Molecular Properties

Compound Name4-[1,3-dioxo-2-[[(2S)-oxolan-2-yl]methyl]isoindol-5-yl]sulfonylbenzoic acid
PubChem CID1202024
Molecular FormulaC20H17NO7S
Molecular Weight415.42 g/mol
Exact Mass415.07
IUPAC Name4-[1,3-dioxo-2-[[(2S)-oxolan-2-yl]methyl]isoindol-5-yl]sulfonylbenzoic acid
SMILESO=C(O)c1ccc(S(=O)(=O)c2ccc3c(c2)C(=O)N(C[C@@H]2CCCO2)C3=O)cc1
InChIInChI=1S/C20H17NO7S/c22-18-16-8-7-15(29(26,27)14-5-3-12(4-6-14)20(24)25)10-17(16)19(23)21(18)11-13-2-1-9-28-13/h3-8,10,13H,1-2,9,11H2,(H,24,25)/t13-/m0/s1
InChIKeyFXSPDOUCUXSMCG-ZDUSSCGKSA-N
XLogP1.99
TPSA118.05 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.42
LogP ≤ 51.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

1,3-dioxo-2-[[(2S)-oxolan-2-yl]methyl]isoindole-5-carboxylic acid
CID 789609
2-(oxolan-2-ylmethyl)-5-(2-phenylpyrrolidine-1-carbonyl)isoindole-1,3-dione
CID 55495913
5-amino-2-[[(2S)-oxolan-2-yl]methyl]isoindole-1,3-dione
CID 804347
N-[1,3-dioxo-2-(oxolan-2-ylmethyl)isoindol-5-yl]-1,3-dioxo-2-(oxolan-2-ylmethyl)isoindole-5-carboxamide
CID 17362324
cis-(1R,3S)-3-[[1,3-dioxo-2-(oxolan-2-ylmethyl)isoindole-5-carbonyl]amino]cyclopentane-1-carboxylic acid
CID 120678142
[2-(azocan-1-yl)-2-oxoethyl] 1,3-dioxo-2-(oxolan-2-ylmethyl)isoindole-5-carboxylate
CID 55401215
5-[1,3-dioxo-2-[[(2R)-oxolan-2-yl]methyl]isoindol-5-yl]oxy-2-[[(2S)-oxolan-2-yl]methyl]isoindole-1,3-dione
CID 1231025
N-(2-amino-2-methylpropyl)-1,3-dioxo-2-(oxolan-2-ylmethyl)isoindole-5-carboxamide
CID 119626953
2-[[1,3-dioxo-2-[[(2S)-oxolan-2-yl]methyl]isoindole-5-carbonyl]amino]benzoic acid
CID 1369615
N-(cyclobutylmethyl)-1,3-dioxo-2-[[(2R)-oxolan-2-yl]methyl]isoindole-5-carboxamide
CID 38656070
N-(3,3-dimethylbutyl)-1,3-dioxo-2-(oxolan-2-ylmethyl)isoindole-5-carboxamide
CID 55656269
5-(3-aminopiperidine-1-carbonyl)-2-(oxolan-2-ylmethyl)isoindole-1,3-dione
CID 119378309

Frequently Asked Questions

What is the IUPAC name of 4-[1,3-dioxo-2-[[(2S)-oxolan-2-yl]methyl]isoindol-5-yl]sulfonylbenzoic acid?
The IUPAC name of 4-[1,3-dioxo-2-[[(2S)-oxolan-2-yl]methyl]isoindol-5-yl]sulfonylbenzoic acid (CID 1202024) is 4-[1,3-dioxo-2-[[(2S)-oxolan-2-yl]methyl]isoindol-5-yl]sulfonylbenzoic acid.
What is the SMILES notation for 4-[1,3-dioxo-2-[[(2S)-oxolan-2-yl]methyl]isoindol-5-yl]sulfonylbenzoic acid?
The canonical SMILES for 4-[1,3-dioxo-2-[[(2S)-oxolan-2-yl]methyl]isoindol-5-yl]sulfonylbenzoic acid is O=C(O)c1ccc(S(=O)(=O)c2ccc3c(c2)C(=O)N(C[C@@H]2CCCO2)C3=O)cc1.
What is the InChIKey of 4-[1,3-dioxo-2-[[(2S)-oxolan-2-yl]methyl]isoindol-5-yl]sulfonylbenzoic acid?
The InChIKey is FXSPDOUCUXSMCG-ZDUSSCGKSA-N. The full InChI is InChI=1S/C20H17NO7S/c22-18-16-8-7-15(29(26,27)14-5-3-12(4-6-14)20(24)25)10-17(16)19(23)21(18)11-13-2-1-9-28-13/h3-8,10,13H,1-2,9,11H2,(H,24,25)/t13-/m0/s1.
What are the key properties of 4-[1,3-dioxo-2-[[(2S)-oxolan-2-yl]methyl]isoindol-5-yl]sulfonylbenzoic acid?
4-[1,3-dioxo-2-[[(2S)-oxolan-2-yl]methyl]isoindol-5-yl]sulfonylbenzoic acid has a molecular weight of 415.42 g/mol, XLogP of 1.99, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1,3-dioxo-2-[[(2S)-oxolan-2-yl]methyl]isoindol-5-yl]sulfonylbenzoic acid is sourced from PubChem (CID 1202024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).